Try beta.chemspider
3-Methylcyclopentene
CC1CCC=C1
InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3
CXOZQHPXKPDQGT-UHFFFAOYSA-N
CSID:13625, http://www.chemspider.com/Chemical-Structure.13625.html (accessed 23:34, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 83.58 (Adapted Stein & Brown method) Melting Pt (deg C): -84.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 174 (Mean VP of Antoine & Grain methods) BP (exp database): 64.9 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 128.8 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.62E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.460E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: 0.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7084 Biowin2 (Non-Linear Model) : 0.8632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0176 (weeks ) Biowin4 (Primary Survey Model) : 3.7292 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5324 Biowin6 (MITI Non-Linear Model): 0.6397 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4089 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5844 BioHC Half-Life (days) : 3.8402 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.28E+004 Pa (171 mm Hg) Log Koa (Koawin est ): 2.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-010 Octanol/air (Koa) model: 7.05E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.75E-009 Mackay model : 1.05E-008 Octanol/air (Koa) model: 5.64E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.7340 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.149 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 7.64E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 145.3 Log Koc: 2.162 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.523 (BCF = 33.35) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 0.0662 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9329 hours (55.97 min) Half-Life from Model Lake : 86.18 hours (3.591 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.29 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.13 percent Total to Air: 94.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.63 1.04 1000 Water 83.5 360 1000 Soil 13.8 720 1000 Sediment 1.14 3.24e+003 0 Persistence Time: 73.8 hr
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